1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2-pyridin-3-ylpiperidin-1-yl)ethanone

C30H40N6O — CID 59160300

IUPAC1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2-pyridin-3-ylpiperidin-1-yl)ethanone
SMILESO=C(CN1CCCCC1c1cccnc1)N1CCc2c(ncnc2NCC2C3CC4CC(C3)CC2C4)C1
InChIInChI=1S/C30H40N6O/c37-29(18-35-8-2-1-5-28(35)22-4-3-7-31-15-22)36-9-6-25-27(17-36)33-19-34-30(25)32-16-26-23-11-20-10-21(13-23)14-24(26)12-20/h3-4,7,15,19-21,23-24,26,28H,1-2,5-6,8-14,16-18H2,(H,32,33,34)
InChIKeyRPMFSKPAGJNAFD-UHFFFAOYSA-N
MW500.69 g/mol
LogP4.47
Rot. Bonds6

About 1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2-pyridin-3-ylpiperidin-1-yl)ethanone

1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2-pyridin-3-ylpiperidin-1-yl)ethanone (PubChem CID 59160300) has the molecular formula C30H40N6O and a molecular weight of 500.69 g/mol. Its IUPAC name is 1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2-pyridin-3-ylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2-pyridin-3-ylpiperidin-1-yl)ethanone
PubChem CID59160300
Molecular FormulaC30H40N6O
Molecular Weight500.69 g/mol
Exact Mass500.33
IUPAC Name1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2-pyridin-3-ylpiperidin-1-yl)ethanone
SMILESO=C(CN1CCCCC1c1cccnc1)N1CCc2c(ncnc2NCC2C3CC4CC(C3)CC2C4)C1
InChIInChI=1S/C30H40N6O/c37-29(18-35-8-2-1-5-28(35)22-4-3-7-31-15-22)36-9-6-25-27(17-36)33-19-34-30(25)32-16-26-23-11-20-10-21(13-23)14-24(26)12-20/h3-4,7,15,19-21,23-24,26,28H,1-2,5-6,8-14,16-18H2,(H,32,33,34)
InChIKeyRPMFSKPAGJNAFD-UHFFFAOYSA-N
XLogP4.47
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.69
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2-pyridin-3-ylpiperidin-1-yl)ethanone?
The IUPAC name of 1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2-pyridin-3-ylpiperidin-1-yl)ethanone (CID 59160300) is 1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2-pyridin-3-ylpiperidin-1-yl)ethanone.
What is the SMILES notation for 1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2-pyridin-3-ylpiperidin-1-yl)ethanone?
The canonical SMILES for 1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2-pyridin-3-ylpiperidin-1-yl)ethanone is O=C(CN1CCCCC1c1cccnc1)N1CCc2c(ncnc2NCC2C3CC4CC(C3)CC2C4)C1.
What is the InChIKey of 1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2-pyridin-3-ylpiperidin-1-yl)ethanone?
The InChIKey is RPMFSKPAGJNAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O/c37-29(18-35-8-2-1-5-28(35)22-4-3-7-31-15-22)36-9-6-25-27(17-36)33-19-34-30(25)32-16-26-23-11-20-10-21(13-23)14-24(26)12-20/h3-4,7,15,19-21,23-24,26,28H,1-2,5-6,8-14,16-18H2,(H,32,33,34).
What are the key properties of 1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2-pyridin-3-ylpiperidin-1-yl)ethanone?
1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2-pyridin-3-ylpiperidin-1-yl)ethanone has a molecular weight of 500.69 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2-pyridin-3-ylpiperidin-1-yl)ethanone is sourced from PubChem (CID 59160300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).